cis-(1S,2R)-2-amino-N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]cyclohexane-1-carboxamide

C18H21FN4O2 — CID 59509076

IUPACcis-(1S,2R)-2-amino-N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]cyclohexane-1-carboxamide
SMILESCOc1ccc(F)cc1-c1cc(NC(=O)[C@H]2CCCC[C@H]2N)ncn1
InChIInChI=1S/C18H21FN4O2/c1-25-16-7-6-11(19)8-13(16)15-9-17(22-10-21-15)23-18(24)12-4-2-3-5-14(12)20/h6-10,12,14H,2-5,20H2,1H3,(H,21,22,23,24)/t12-,14+/m0/s1
InChIKeyJINJFXNTFRKFFT-GXTWGEPZSA-N
MW344.39 g/mol
LogP2.75
Rot. Bonds4

About cis-(1S,2R)-2-amino-N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]cyclohexane-1-carboxamide

cis-(1S,2R)-2-amino-N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]cyclohexane-1-carboxamide (PubChem CID 59509076) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is cis-(1S,2R)-2-amino-N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-amino-N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]cyclohexane-1-carboxamide
PubChem CID59509076
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Namecis-(1S,2R)-2-amino-N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]cyclohexane-1-carboxamide
SMILESCOc1ccc(F)cc1-c1cc(NC(=O)[C@H]2CCCC[C@H]2N)ncn1
InChIInChI=1S/C18H21FN4O2/c1-25-16-7-6-11(19)8-13(16)15-9-17(22-10-21-15)23-18(24)12-4-2-3-5-14(12)20/h6-10,12,14H,2-5,20H2,1H3,(H,21,22,23,24)/t12-,14+/m0/s1
InChIKeyJINJFXNTFRKFFT-GXTWGEPZSA-N
XLogP2.75
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-amino-N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-amino-N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]cyclohexane-1-carboxamide (CID 59509076) is cis-(1S,2R)-2-amino-N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-amino-N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-amino-N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]cyclohexane-1-carboxamide is COc1ccc(F)cc1-c1cc(NC(=O)[C@H]2CCCC[C@H]2N)ncn1.
What is the InChIKey of cis-(1S,2R)-2-amino-N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]cyclohexane-1-carboxamide?
The InChIKey is JINJFXNTFRKFFT-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-25-16-7-6-11(19)8-13(16)15-9-17(22-10-21-15)23-18(24)12-4-2-3-5-14(12)20/h6-10,12,14H,2-5,20H2,1H3,(H,21,22,23,24)/t12-,14+/m0/s1.
What are the key properties of cis-(1S,2R)-2-amino-N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]cyclohexane-1-carboxamide?
cis-(1S,2R)-2-amino-N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]cyclohexane-1-carboxamide has a molecular weight of 344.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-amino-N-[6-(5-fluoro-2-methoxyphenyl)pyrimidin-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 59509076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).